12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6-dien-3-one

C24H29N3O2 — CID 177208290

IUPAC12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6-dien-3-one
SMILESO=C1CN2C3=C(C=CCC3C3CN(CCCc4cccc5c4OCC5)CCC32)N1
InChIInChI=1S/C24H29N3O2/c28-22-15-27-21-9-12-26(14-19(21)18-7-2-8-20(25-22)23(18)27)11-3-6-16-4-1-5-17-10-13-29-24(16)17/h1-2,4-5,8,18-19,21H,3,6-7,9-15H2,(H,25,28)
InChIKeyIRKUMTOEQKXSTE-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.48
Rot. Bonds4

About 12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6-dien-3-one

12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6-dien-3-one (PubChem CID 177208290) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6-dien-3-one.

Molecular Properties

Compound Name12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6-dien-3-one
PubChem CID177208290
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6-dien-3-one
SMILESO=C1CN2C3=C(C=CCC3C3CN(CCCc4cccc5c4OCC5)CCC32)N1
InChIInChI=1S/C24H29N3O2/c28-22-15-27-21-9-12-26(14-19(21)18-7-2-8-20(25-22)23(18)27)11-3-6-16-4-1-5-17-10-13-29-24(16)17/h1-2,4-5,8,18-19,21H,3,6-7,9-15H2,(H,25,28)
InChIKeyIRKUMTOEQKXSTE-UHFFFAOYSA-N
XLogP2.48
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6-dien-3-one with MolForge

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Related Compounds

(15R)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208694
(10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208447
(10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208467
(10S,15R)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
CID 177208315
(10R,15S)-12-[4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-yl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208723
(10R,15S)-12-[2-(2,3-dihydro-1-benzofuran-7-ylamino)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208860
(2R)-4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-amine
CID 131577312
(10R,15S)-12-(2,3-dihydro-1-benzofuran-7-ylmethyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208192
3-(2,3-dihydro-1-benzofuran-7-yl)-N-methylpropan-1-amine
CID 114746889
3-(2,3-dihydro-1-benzofuran-7-yl)-N,N-dimethylpropan-1-amine
CID 170866001
(10R,15S)-12-[2-(2,3-dihydro-1-benzofuran-7-yloxy)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208594
7-(3-bromo-4-methylpentyl)-2,3-dihydro-1-benzofuran
CID 114747068

Frequently Asked Questions

What is the IUPAC name of 12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6-dien-3-one?
The IUPAC name of 12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6-dien-3-one (CID 177208290) is 12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6-dien-3-one.
What is the SMILES notation for 12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6-dien-3-one?
The canonical SMILES for 12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6-dien-3-one is O=C1CN2C3=C(C=CCC3C3CN(CCCc4cccc5c4OCC5)CCC32)N1.
What is the InChIKey of 12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6-dien-3-one?
The InChIKey is IRKUMTOEQKXSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c28-22-15-27-21-9-12-26(14-19(21)18-7-2-8-20(25-22)23(18)27)11-3-6-16-4-1-5-17-10-13-29-24(16)17/h1-2,4-5,8,18-19,21H,3,6-7,9-15H2,(H,25,28).
What are the key properties of 12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6-dien-3-one?
12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6-dien-3-one has a molecular weight of 391.52 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6-dien-3-one is sourced from PubChem (CID 177208290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).